public List <Indigo> ListIndigo()
{
List <Indigo> lista = new List <Indigo>();
Conexion con = new Conexion();
SqlCommand cmd = con.AbrirConexionIntranet();
if (cmd != null)
{
cmd.CommandText = "Indigo_List";
cmd.CommandType = System.Data.CommandType.StoredProcedure;
SqlDataReader reader = cmd.ExecuteReader();
while (reader.Read())
{
Indigo ind = new Indigo();
ind.Maquina = reader["Maquina"].ToString();
ind.OT = reader["OT"].ToString();
ind.NombreOT = reader["NombreOT"].ToString();
ind.Pliego = reader["Pliego"].ToString();
ind.Papel = reader["Papel"].ToString();
ind.Tiraje = Convert.ToInt32(reader["Tiraje"].ToString());
ind.Color = reader["Color"].ToString();
ind.Buenos = Convert.ToInt32(reader["Buenos"].ToString());
ind.Malos = Convert.ToInt32(reader["Malo"].ToString());
lista.Add(ind);
}
con.CerrarConexion();
}
return(lista);
}
/// <summary>
/// Returns a depiction of the chemical structure as a bitmap.
/// </summary>
/// <param name="width">The desired width in pixels.</param>
/// <param name="height">The desired height in pixels.</param>
/// <returns>The bitmap depicting the chemical structure.</returns>
public Bitmap ToBitmap(int width, int height)
{
Bitmap bitmap = null;
try
{
using (Indigo indigo = new Indigo())
{
IndigoRenderer indigoRenderer = new IndigoRenderer(indigo);
indigo.setOption("render-coloring", true);
indigo.setOption("render-image-size", width, height);
indigo.setOption("render-label-mode", "hetero");
indigo.setOption("render-margins", 10, 10);
indigo.setOption("render-output-format", "png");
indigo.setOption("render-relative-thickness", 1.6f);
IndigoObject structure = CreateIndigoStructure(indigo);
structure.dearomatize();
structure.layout();
bitmap = indigoRenderer.renderToBitmap(structure);
structure.Dispose();
}
}
catch
{
bitmap = Properties.Resources.Error;
}
return(bitmap);
}
public bool InsertIndigo(Indigo ind)
{
Boolean respuesta = false;
Conexion con = new Conexion();
SqlCommand cmd = con.AbrirConexionIntranet();
if (cmd != null)
{
cmd.CommandText = "Indigo_InsertParte";
cmd.CommandType = System.Data.CommandType.StoredProcedure;
cmd.Parameters.AddWithValue("@Maquina", ind.Maquina);
cmd.Parameters.AddWithValue("@Pliego", ind.Pliego);
cmd.Parameters.AddWithValue("@OT", ind.OT);
cmd.Parameters.AddWithValue("@NombreOT", ind.NombreOT);
cmd.Parameters.AddWithValue("@Papel", ind.Papel);
cmd.Parameters.AddWithValue("@Tiraje", ind.Tiraje);
cmd.Parameters.AddWithValue("@Color", ind.Color);
cmd.Parameters.AddWithValue("@ClickInicio", ind.ClickInicio);
cmd.Parameters.AddWithValue("@ClickFinal", ind.ClickFinal);
cmd.Parameters.AddWithValue("@Cantidad_Click", ind.CantidadClick);
cmd.Parameters.AddWithValue("@Buenos", ind.Buenos);
cmd.Parameters.AddWithValue("@Malo", ind.Malos);
cmd.Parameters.AddWithValue("@Formato", ind.Formato);
cmd.Parameters.AddWithValue("@Observacion", ind.Observacion);
cmd.Parameters.AddWithValue("@Usuario", ind.Usuario);
cmd.ExecuteReader();
respuesta = true;
}
return(respuesta);
}
public MultiStructureSelector(List <IndigoObject> chemStructures, Indigo indigo)
{
InitializeComponent();
_chemStructures = chemStructures;
_indigo = indigo;
showSelections();
}
protected void btnGuardar_Click(object sender, EventArgs e)
{
Indigo idg = new Indigo();
idg.OT = txtOT.Text;
idg.NombreOT = lblNombreOT.Text;
idg.Tiraje = Convert.ToInt32(txtTiraje.Text.Replace(".", string.Empty));
idg.Pliego = txtPliego.Text;
idg.Maquina = ddlMaquina.SelectedItem.ToString();
idg.ClickInicio = Convert.ToInt32(txtInicio.Text.Replace(".", string.Empty));
idg.ClickFinal = Convert.ToInt32(txtTermino.Text.Replace(".", string.Empty));
idg.CantidadClick = idg.ClickFinal - idg.ClickInicio;
idg.Papel = txtPapel.Text;
idg.Buenos = Convert.ToInt32(txtPliego_Impresos.Text.Replace(".", string.Empty));
idg.Malos = Convert.ToInt32(txtPliego_Malos.Text.Replace(".", string.Empty));
idg.Color = ddlColor1.SelectedItem.ToString() + "/" + ddlColor2.SelectedItem.ToString();
idg.Formato = txtAncho.Text + " x " + txtLargo.Text;
idg.Observacion = txtObservacion.Text;
idg.Usuario = Session["Usuario"].ToString();
Indigo_Controller controlHP = new Indigo_Controller();
if (controlHP.InsertIndigo(idg))
{
string popupScript4 = "<script language='JavaScript'>window.opener.location='HPIndigo.aspx?id=13&cat=3';window.close();</script>";
Page.RegisterStartupScript("PopupScript", popupScript4);
}
else
{
string popupScript4 = "<script language='JavaScript'>alert('Error al ingreso');</script>";
Page.RegisterStartupScript("PopupScript", popupScript4);
}
}
private Indigo GetIndigo()
{
var indigo = new Indigo();
indigo.setOption("ignore-stereochemistry-errors", true);
indigo.setOption("ignore-noncritical-query-features", true);
return(indigo);
}
public TemplateBuilder(List <IndigoObject> chemStructures, Indigo indigo)
{
InitializeComponent();
this.comboBox1.DisplayMember = "fragmentName";
_indigo = indigo;
//Preserve ordering.
_indigo.setOption("serialize-preserve-ordering", true);
_chemStructures = chemStructures;
renderMolecule();
}
private IndigoRenderer GetRenderer(Indigo indigo)
{
var renderer = new IndigoRenderer(indigo);
indigo.setOption("render-output-format", "png");
indigo.setOption("render-stereo-style", "ext");
indigo.setOption("render-margins", 5, 5);
indigo.setOption("render-coloring", true);
indigo.setOption("render-relative-thickness", "1.5");
return(renderer);
}
private IndigoObject CreateIndigoStructure(Indigo indigo)
{
// Load the molfile as an Indigo object and set basic properties.
IndigoObject structure = indigo.loadMolecule(this.MolfileContents);
structure.aromatize();
structure.clearCisTrans();
structure.clearStereocenters();
return(structure);
}
private IndigoRenderer GetRenderer(Indigo indigo, string format = "png", int width = -1, int height = -1)
{
var renderer = new IndigoRenderer(indigo);
indigo.setOption("render-output-format", format);
indigo.setOption("render-stereo-style", "ext");
indigo.setOption("render-margins", 5, 5);
indigo.setOption("render-coloring", true);
indigo.setOption("render-relative-thickness", "1.5");
indigo.setOption("render-image-size", width, height);
return(renderer);
}
/// <summary>
/// Returns a unique key for the chemical structure.
/// </summary>
/// <returns>A canonical Smiles string representing the unique key for the chemical structure.</returns>
public string GetUniqueKey()
{
string uniqueKey = String.Empty;
using (Indigo indigo = new Indigo())
{
IndigoObject structure = CreateIndigoStructure(indigo);
uniqueKey = structure.canonicalSmiles();
structure.Dispose();
}
return(uniqueKey);
}
public TemplateBuilder(List <IndigoObject> chemStructres, Indigo indigo, List <fragmentationRule> rules)
{
InitializeComponent();
_indigo = indigo;
//Preserve ordering.
_indigo.setOption("serialize-preserve-ordering", true);
_chemStructures = chemStructres;
renderMolecule();
foreach (fragmentationRule rule in rules)
{
this.comboBox1.Items.Add(rule);
}
comboBox1.SelectedIndex = comboBox1.Items.Count - 1;
this.comboBox1.DisplayMember = "fragmentName";
}
//Edit dialogue.
private void Button2_Click(object sender, EventArgs e)
{
Indigo _indigo = new Indigo();
IndigoObject savedStrut = XmlSaver.decryptIndigo(_indigo, openFileDialog1.FileName);
List <IndigoObject> chemStructures = new List <IndigoObject>();
chemStructures.Add(savedStrut);
List <fragmentationRule> _rules = XmlSaver.readRules(openFileDialog1.FileName);
TemplateBuilder g = new TemplateBuilder(chemStructures, _indigo, _rules);
g.ShowDialog();
this.Close();
}
public void button2_Click(object sender, EventArgs e)
{
Indigo indigo = new Indigo();
List <IndigoObject> chemStrucutres = new List <IndigoObject>();
//Mol Files
if (String.Equals(Path.GetExtension(textBox1.Text), ".cml", StringComparison.OrdinalIgnoreCase))
{
foreach (IndigoObject item in indigo.iterateCMLFile(this.textBox1.Text))
{
chemStrucutres.Add(item);
}
}
//CDX Files
if (String.Equals(Path.GetExtension(textBox1.Text), ".cdx", StringComparison.OrdinalIgnoreCase))
{
foreach (IndigoObject item in indigo.iterateCDXFile(this.textBox1.Text))
{
chemStrucutres.Add(item);
}
}
//If > 1 structure will need to loop.
if (chemStrucutres.Count > 1)
{
MultiStructureSelector f = new MultiStructureSelector(chemStrucutres, indigo);
f.ShowDialog(Application.OpenForms["MainMenu"]);
this.Close();
}
else if (chemStrucutres.Count == 1)
{
TemplateBuilder f = new TemplateBuilder(chemStrucutres, indigo);
this.Close();
f.ShowDialog(Application.OpenForms["MainMenu"]);
}
else
{
//TODO: Make a better err message... rather than just changing the label.
this.label1.Text = "THERE WAS AN ERROR!!!!";
MessageBox.Show("There are " + chemStrucutres.Count + " structs in file.");
}
}
/// <summary>
/// Returns whether the chemical structure contains a specified substructure.
/// </summary>
/// <param name="substructureQuery">The specified substructure to search for.</param>
/// <returns>True if this chemical structure contains the specified substructure.</returns>
public bool HasSubstructure(ChemicalStructure substructureQuery)
{
bool hasSubstructure = false;
using (Indigo indigo = new Indigo())
{
// Load inputs.
IndigoObject structure = CreateIndigoStructure(indigo);
IndigoObject substructure = indigo.loadQueryMolecule(substructureQuery.MolfileContents);
// Perform the match.
IndigoObject substructureMatcher = indigo.substructureMatcher(structure);
hasSubstructure = (substructureMatcher.match(substructure) != null);
// Dispose.
structure.Dispose();
substructure.Dispose();
substructureMatcher.Dispose();
}
return(hasSubstructure);
}
private List <int> GetFingerprintPositions(string type)
{
List <int> fingerprintPositions = new List <int>();
using (Indigo indigo = new Indigo())
{
// Get the fingerprint as a byte array; this array is fixed length.
IndigoObject structure = CreateIndigoStructure(indigo);
byte[] fingerprint = structure.fingerprint(type).toBuffer();
structure.Dispose();
// Loop through the array and record the identified fingerprint positions.
for (int i = 0; i < fingerprint.Length; i++)
{
if (Convert.ToBoolean(fingerprint[i]))
{
fingerprintPositions.Add(i);
}
}
}
return(fingerprintPositions);
}
public static IndigoObject decryptIndigo(Indigo indigo, string fileName)
{
return(indigo.unserialize(File.ReadAllBytes(fileName)));
}
private void CarregandoTema(Theme theme)
{
switch (theme)
{
case Theme.Principal:
var principal = new Principal();
ColorPrimary = principal.ColorPrimary;
ColorDark = principal.ColorDark;
ColorLight = principal.ColorLight;
ColorAccent = principal.ColorAccent;
ColorTextIcons = principal.ColorTextIcons;
ColorTextPrimary = principal.ColorTextPrimary;
ColorTextSecondary = principal.ColorTextSecondary;
ColorDivider = principal.ColorDivider;
ColorButtonPrimary = principal.ColorButtonPrimary;
ColorButtonSecondary = principal.ColorButtonSecondary;
break;
case Theme.Red:
var red = new Red();
ColorPrimary = red.ColorPrimary;
ColorDark = red.ColorDark;
ColorLight = red.ColorLight;
ColorAccent = red.ColorAccent;
IconCart = red.IconCart;
IconChat = red.IconChat;
IconCatalogo = red.IconCatalogo;
break;
case Theme.Pink:
var pink = new Pink();
ColorPrimary = pink.ColorPrimary;
ColorDark = pink.ColorDark;
ColorLight = pink.ColorLight;
ColorAccent = pink.ColorAccent;
IconCart = pink.IconCart;
IconChat = pink.IconChat;
IconCatalogo = pink.IconCatalogo;
break;
case Theme.Purple:
var purple = new Purple();
ColorPrimary = purple.ColorPrimary;
ColorDark = purple.ColorDark;
ColorLight = purple.ColorLight;
ColorAccent = purple.ColorAccent;
IconCart = purple.IconCart;
IconChat = purple.IconChat;
IconCatalogo = purple.IconCatalogo;
break;
case Theme.DeepPurple:
var deepPurple = new DeepPurple();
ColorPrimary = deepPurple.ColorPrimary;
ColorDark = deepPurple.ColorDark;
ColorLight = deepPurple.ColorLight;
ColorAccent = deepPurple.ColorAccent;
IconCart = deepPurple.IconCart;
IconChat = deepPurple.IconChat;
IconCatalogo = deepPurple.IconCatalogo;
break;
case Theme.Indigo:
var indigo = new Indigo();
ColorPrimary = indigo.ColorPrimary;
ColorDark = indigo.ColorDark;
ColorLight = indigo.ColorLight;
ColorAccent = indigo.ColorAccent;
IconCart = indigo.IconCart;
IconChat = indigo.IconChat;
IconCatalogo = indigo.IconCatalogo;
break;
case Theme.Blue:
var blue = new Blue();
ColorPrimary = blue.ColorPrimary;
ColorDark = blue.ColorDark;
ColorLight = blue.ColorLight;
ColorAccent = blue.ColorAccent;
IconCart = blue.IconCart;
IconChat = blue.IconChat;
IconCatalogo = blue.IconCatalogo;
break;
case Theme.LightBlue:
var lightBlue = new LightBlue();
ColorPrimary = lightBlue.ColorPrimary;
ColorDark = lightBlue.ColorDark;
ColorLight = lightBlue.ColorLight;
ColorAccent = lightBlue.ColorAccent;
IconCart = lightBlue.IconCart;
IconChat = lightBlue.IconChat;
IconCatalogo = lightBlue.IconCatalogo;
break;
case Theme.Cyan:
var cyan = new Cyan();
ColorPrimary = cyan.ColorPrimary;
ColorDark = cyan.ColorDark;
ColorLight = cyan.ColorLight;
ColorAccent = cyan.ColorAccent;
IconCart = cyan.IconCart;
IconChat = cyan.IconChat;
IconCatalogo = cyan.IconCatalogo;
break;
case Theme.Teal:
var teal = new Teal();
ColorPrimary = teal.ColorPrimary;
ColorDark = teal.ColorDark;
ColorLight = teal.ColorLight;
ColorAccent = teal.ColorAccent;
IconCart = teal.IconCart;
IconChat = teal.IconChat;
IconCatalogo = teal.IconCatalogo;
break;
case Theme.Brown:
var brown = new Brown();
ColorPrimary = brown.ColorPrimary;
ColorDark = brown.ColorDark;
ColorLight = brown.ColorLight;
ColorAccent = brown.ColorAccent;
IconCart = brown.IconCart;
IconChat = brown.IconChat;
IconCatalogo = brown.IconCatalogo;
break;
default:
break;
}
}
public ChemHasseFingerprint(Indigo _indigo)
{
indigo = _indigo;
}
public ChemHasseFingerprint(Indigo _indigo, BitArray _fp)
{
indigo = _indigo;
fp = _fp;
base.bitCount = base.CountBits();
}
public IndigoChemistryDepiction(Indigo _indigo)
{
indigo = _indigo;
renderer = new IndigoRenderer(indigo);
}
static void Main(string[] args)
{
Indigo indigo = new Indigo();
// By default Bingo loads a database and stores all the data in RAM for faster operations
// But if the application is limited in the memory usage Bingo can work
// in a file mode with loading only minor parts of data into the memory
Bingo database = Bingo.createDatabaseFile(indigo, "db1", "molecule", "storage:file");
// Insert structures from the file
using (IndigoObject input = indigo.iterateSmilesFile("input.smi"))
foreach (IndigoObject obj in input)
{
Console.WriteLine(" Object: {0}", obj.name());
// When loading from SMILES the only information that we have is an object name
// that is stored on the same line with the SMILES in the file
int id = int.Parse(obj.name());
// Insert loaded object into the database
database.insert(obj, id);
// Dispose native Indigo object as .NET object is much smaller than native object
// and GC can postpone disposing of this object resulting in a large memory
// consumption
obj.Dispose();
}
// Bingo can also assign structure ID automatically
int autoId1 = database.insert(indigo.loadMolecule("OC1C(C(=O)O)=CC=CC1O"));
Console.WriteLine("Automatic id = {0}", autoId1);
int autoId2 = database.insert(indigo.loadMolecule("OC1C(C(=O)O)=CC=CC1O"));
Console.WriteLine("Automatic id = {0}", autoId2);
// Search over the database
Console.WriteLine("Search Benzene:");
IndigoObject query = indigo.loadQueryMolecule("C1=CC=CC=C1");
BingoObject search = database.searchSub(query);
while (search.next())
{
Console.WriteLine(" Found id = {0}", search.getCurrentId());
}
// You can close and reopen database at any moment
database.close();
// Load Bingo in a RAM mode with caching all data into the memory
// Search operations works faster in this mode
database = Bingo.loadDatabaseFile(indigo, "db1", "molecule", "storage:ram");
// Search the same query but in the aromatic form
// Results are the same
Console.WriteLine("Search Benzene in the aromatic form:");
query = indigo.loadQueryMolecule("c1ccccc1");
search = database.searchSub(query);
while (search.next())
{
Console.WriteLine(" Found id = {0}", search.getCurrentId());
}
Console.WriteLine("Search C=O");
query = indigo.loadQueryMolecule("C=O");
// Using block will automatically call search.Dispose() that calls search.close()
// to terminate further search
using (search = database.searchSub(query))
{
int count = 0;
while (search.next())
{
Console.WriteLine(" Found id = {0}", search.getCurrentId());
count++;
if (count == 4)
{
break;
}
}
}
// Similarity search
Console.WriteLine("Similarity search:");
query = indigo.loadMolecule("NC1C=CC=C(C1O)C(O)=O");
search = database.searchSim(query, 0.7f, 1.0f);
while (search.next())
{
Console.WriteLine(" Found id = {0}", search.getCurrentId());
}
// Database will be closed automatically in the object destructor
// but we can close it manually to dispose memory
database.close();
}
public static void chemtest()
{
//IndigoTests T = new IndigoTests();
//T.test1();
Indigo indigo = new Indigo();
/*
* ChemHasseNode L_ALA = new ChemHasseNode("N[C@@H](C)C(=O)O", HasseNode.HasseNodeTypes.REAL, allNodes);
* ChemHasseNode D_ALA = new ChemHasseNode("N[C@H](C)C(=O)O", HasseNode.HasseNodeTypes.REAL, allNodes);
* d=L_ALA.GetDifferenceString (D_ALA);
* d = D_ALA.GetDifferenceString(L_ALA);
*/
// HasseDiagram HDM = new HasseDiagram(HasseNodeFactory.NodeType.CHEM );
HasseDiagram HDM = new HasseDiagram(HasseNodeFactory.NodeType.FINGERPRINTCHEM);
HasseNodeCollection elements = new HasseNodeCollection();
//ChemHasseNode A = (ChemHasseNode)HDM.AddNode("c1ccccccc[nH]1"); // azonine
//ChemHasseNode B = (ChemHasseNode)HDM.AddNode("C12=C(C=NC=C1)NC1=C2C=CC=C1"); // pyrido indol
//ChemHasseNode C = (ChemHasseNode)HDM.AddNode("c1cccc2[nH]ccc21"); // indol
//FingerprintChemHasseNode A = (FingerprintChemHasseNode)HDM.AddNode("C"); //
//FingerprintChemHasseNode B = (FingerprintChemHasseNode)HDM.AddNode("CC"); //
//FingerprintChemHasseNode C = (FingerprintChemHasseNode)HDM.AddNode("CN"); //
// ChemHasseNode A = (ChemHasseNode)HDM.AddNode(@"[NH3+]C");
//ChemHasseNode B = (ChemHasseNode)HDM.AddNode(@"[NH2]CC");
//bool tst = A.IsLargerThan(B);
//tst = B.IsLargerThan(A);
//A.GetMaxCommonFragments(A, B);
//tst = A.IsLargerThan(C);
//tst = C.IsLargerThan(A);
// pyridoindol larger than azonine
System.Threading.Thread.CurrentThread.Priority = System.Threading.ThreadPriority.BelowNormal;
System.Diagnostics.Stopwatch sw = new System.Diagnostics.Stopwatch();
sw.Start();
int count = 0;
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\temp\benzodiazepines.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\temp\monoamtrain_x.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\Jorissen\compounds_1st.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\benzodiazepines_v4.sdf"))
// foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\small_set.sdf"))
// foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\chembl_pyridines.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\ChEBI_anilines_480-500.sdf"))
//foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\ChEBI_valines.sdf"))
foreach (IndigoObject item in indigo.iterateSDFile(@"C:\HassePub\Datasets\ChEBI_valines_v21.sdf")) // in pub
{
if (item.isChiral() == false)
{
continue;
}
count++;
//System.Diagnostics.Debugger.Break();
if (count > 24)
{
break; //24 for valines in pub
}
// HasseNode N = HDM.CreateNewNode(item);
//if (N.IsValid())
//{
System.Diagnostics.Stopwatch sw2 = new System.Diagnostics.Stopwatch();
sw2.Start();
try
{
HasseNode N = HDM.CreateNewNode(item.molfile());
if (item.hasProperty("CHEMBL ID"))
{
string ChemblID = item.getProperty("CHEMBL ID");
N.SetName(ChemblID);
}
else if (item.hasProperty("ChEBI ID"))
{
string ChebiID = item.getProperty("ChEBI ID");
N.SetName(ChebiID);
}
else
{
N.SetName(count.ToString());
}
HDM.AddNode(N);
System.Diagnostics.Debug.WriteLine("--- " + N.KeyString);
}
catch (Exception ex)
{
System.Diagnostics.Debug.WriteLine("WARNING: could not add node: " + ex.ToString());
}
}
List <HasseNode> subset = new List <HasseNode>();
/*
* foreach (HasseNode N in HDM.HasseDiagramNodes.Values)
* {
* if (N.NodeType != HasseNode.HasseNodeTypes.ROOT)
* {
* float weight = N.Weight();
* N.SetName("w=" + weight.ToString());
* float w = 5F * weight / 29F;
* if (w < 1) w = 1F;
* if (w > 3.5) w = 3.5F;
* // N.CreateImage(w);
* N.CreateImage();
* //if (weight > 20) subset.Add(N);
* }
*
* }
*/
//DotFileWriter DW = new DotFileWriter(HDM.HasseDiagramNodes, subset, "C:\\temp\\testdotfile.dot");
DotFileWriter DW = new DotFileWriter(HDM.HasseDiagramNodes, "C:\\temp\\testdotfile.dot");
int cnt = 0;
foreach (HasseNode N in HDM.HasseDiagramNodes.Values)
{
if ((N.GetType() == typeof(ChemHasseNode) || N.GetType() == typeof(FingerprintChemHasseNode)) && N.NodeType != HasseNode.HasseNodeTypes.ROOT)
{
cnt++;
N.SetName(cnt.ToString());
if (N.GetType() == typeof(ChemHasseNode))
{
((ChemHasseNode )N).CreateImage();
}
if (N.GetType() == typeof(FingerprintChemHasseNode))
{
((FingerprintChemHasseNode)N).CreateImage();
}
}
}
DW.SetLabelsToNumericSequence();
DW.SetDrawingColors();
DW.LabelMode = labelMode.NO_LABELS; // for figure 5
DW.directionMode = graphDirection.RIGHT;
//DW.LabelMode = labelMode.USE_NODE_LABEL;
//DW.LabelMode = labelMode.USE_NODE_ID;
DW.UseImage = true;
DW.WriteEdgeLabels = false;
sw.Stop();
System.Diagnostics.Debug.WriteLine(sw.ElapsedMilliseconds.ToString());
DW.WriteDotFile();
System.Diagnostics.Debug.WriteLine("Nodes: " + HDM.HasseDiagramNodes.Count());
System.Diagnostics.Debug.WriteLine("Diffs: " + HDM.DifferenceNodes.Count());
System.Diagnostics.Debug.WriteLine("Hash: " + HDM.RootNode.HashString());
foreach (HasseNode N in HDM.HasseDiagramNodes.Values)
{
if (N.HasNodeType(HasseNode.HasseNodeTypes.FRAGMENT))
{
;
}
// System.Diagnostics.Debug.WriteLine(N.KeyString + " " + N.Weight().ToString() );
}
System.Diagnostics.Debug.WriteLine(HasseDiagramStats.Report(HDM.HasseDiagramNodes, HDM.RootNode));
}
